methyl (3S,4S)-3-(4-cyanophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

C24H17N3O7S — CID 139050055

IUPACmethyl (3S,4S)-3-(4-cyanophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCOC(=O)[C@H]1c2ccccc2C(=O)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C24H17N3O7S/c1-34-24(29)21-19-4-2-3-5-20(19)23(28)26(22(21)16-8-6-15(14-25)7-9-16)35(32,33)18-12-10-17(11-13-18)27(30)31/h2-13,21-22H,1H3/t21-,22+/m0/s1
InChIKeyOOHLUJGSLYHHBJ-FCHUYYIVSA-N
MW491.48 g/mol
LogP3.31
Rot. Bonds5

About methyl (3S,4S)-3-(4-cyanophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

methyl (3S,4S)-3-(4-cyanophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 139050055) has the molecular formula C24H17N3O7S and a molecular weight of 491.48 g/mol. Its IUPAC name is methyl (3S,4S)-3-(4-cyanophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-(4-cyanophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID139050055
Molecular FormulaC24H17N3O7S
Molecular Weight491.48 g/mol
Exact Mass491.08
IUPAC Namemethyl (3S,4S)-3-(4-cyanophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCOC(=O)[C@H]1c2ccccc2C(=O)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C24H17N3O7S/c1-34-24(29)21-19-4-2-3-5-20(19)23(28)26(22(21)16-8-6-15(14-25)7-9-16)35(32,33)18-12-10-17(11-13-18)27(30)31/h2-13,21-22H,1H3/t21-,22+/m0/s1
InChIKeyOOHLUJGSLYHHBJ-FCHUYYIVSA-N
XLogP3.31
TPSA147.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-(4-cyanophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of methyl (3S,4S)-3-(4-cyanophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 139050055) is methyl (3S,4S)-3-(4-cyanophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for methyl (3S,4S)-3-(4-cyanophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for methyl (3S,4S)-3-(4-cyanophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is COC(=O)[C@H]1c2ccccc2C(=O)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(C#N)cc1.
What is the InChIKey of methyl (3S,4S)-3-(4-cyanophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is OOHLUJGSLYHHBJ-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H17N3O7S/c1-34-24(29)21-19-4-2-3-5-20(19)23(28)26(22(21)16-8-6-15(14-25)7-9-16)35(32,33)18-12-10-17(11-13-18)27(30)31/h2-13,21-22H,1H3/t21-,22+/m0/s1.
What are the key properties of methyl (3S,4S)-3-(4-cyanophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
methyl (3S,4S)-3-(4-cyanophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 491.48 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-(4-cyanophenyl)-2-(4-nitrophenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 139050055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).